2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 676766
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(CC(CC=C(C)C)(CO)CCC1)CC(=O)NCc1ncccc1
• Canonical SMILES: OCC1(CCCN(C1)CC(=O)NCc1ccccn1)CC=C(C)C
• InChI: InChI=1S/C19H29N3O2/c1-16(2)7-9-19(15-23)8-5-11-22(14-19)13-18(24)21-12-17-6-3-4-10-20-17/h3-4,6-7,10,23H,5,8-9,11-15H2,1-2H3,(H,21,24)
• InChIKey: PNLFTFMFUQBVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: 2-[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]-N-(2-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.967988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6801545
• LogD (pH = 7.4): 0.9121516
• Log P: 1.200873
• Molar Refractivity: 96.7131 cm^3
• Polarizability: 37.592987 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -1.88
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7